NCID-ZINC04973224

MMsINC code: MMs02422140

• Type: Neutral
• Formula: C₂₀H₁₈N₆O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)\C=C/c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H18N6O6/c21-20-25-16-15(18(30)26-20)23-12(9-22-16)6-3-10-1-4-11(5-2-10)17(29)24-13(19(31)32)7-8-14(27)28/h1-6,9,13H,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/b6-3-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=103.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.4 g/mol
• logS: -2.70826
• SlogP: 0.3844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370276
• Sterimol/B1: 2.61246
• Sterimol/B2: 4.2002
• Sterimol/B3: 4.3296
• Sterimol/B4: 8.13232
• Sterimol/L: 17.3839

Surface and Volume Properties

• Accessible surface: 650.232
• Positive charged surface: 419.382
• Negative charged surface: 230.851
• Volume: 373.625
• Hydrophobic surface: 277.897
• Hydrophilic surface: 372.335

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1